4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide

C22H16Cl2N2O2S — CID 129162121

IUPAC4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc2c(c1)N(Cc1c(Cl)cccc1Cl)C(=O)CS2
InChIInChI=1S/C22H16Cl2N2O2S/c23-17-7-4-8-18(24)16(17)12-26-19-11-14(9-10-20(19)29-13-21(26)27)22(28)25-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,25,28)
InChIKeyOTAQCFRSEREWHV-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.88
Rot. Bonds4

About 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide

4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide (PubChem CID 129162121) has the molecular formula C22H16Cl2N2O2S and a molecular weight of 443.36 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
PubChem CID129162121
Molecular FormulaC22H16Cl2N2O2S
Molecular Weight443.36 g/mol
Exact Mass442.03
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
SMILESO=C(Nc1ccccc1)c1ccc2c(c1)N(Cc1c(Cl)cccc1Cl)C(=O)CS2
InChIInChI=1S/C22H16Cl2N2O2S/c23-17-7-4-8-18(24)16(17)12-26-19-11-14(9-10-20(19)29-13-21(26)27)22(28)25-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,25,28)
InChIKeyOTAQCFRSEREWHV-UHFFFAOYSA-N
XLogP5.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5077617
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579289
phenacyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 166061398
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833
4-[(2,6-dichlorophenyl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 2822284
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92505371
4-[(3-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 15991959

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide (CID 129162121) is 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide is O=C(Nc1ccccc1)c1ccc2c(c1)N(Cc1c(Cl)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide?
The InChIKey is OTAQCFRSEREWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2S/c23-17-7-4-8-18(24)16(17)12-26-19-11-14(9-10-20(19)29-13-21(26)27)22(28)25-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,25,28).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide?
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide has a molecular weight of 443.36 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 129162121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).